ChemSpider 2D Image | Bitopertin | C21H20F7N3O4S

Bitopertin

  • Molecular FormulaC21H20F7N3O4S
  • Average mass543.455 Da
  • Monoisotopic mass543.106262 Da
  • ChemSpider ID25034798
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

{4-[3-Fluor-5-(trifluormethyl)-2-pyridinyl]-1-piperazinyl}[5-(methylsulfonyl)-2-{[(2S)-1,1,1-trifluor-2-propanyl]oxy}phenyl]methanon [German] [ACD/IUPAC Name]
{4-[3-Fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}[5-(methylsulfonyl)-2-{[(2S)-1,1,1-trifluoro-2-propanyl]oxy}phenyl]methanone [ACD/IUPAC Name]
{4-[3-Fluoro-5-(trifluorométhyl)-2-pyridinyl]-1-pipérazinyl}[5-(méthylsulfonyl)-2-{[(2S)-1,1,1-trifluoro-2-propanyl]oxy}phényl]méthanone [French] [ACD/IUPAC Name]
845614-11-1 [RN]
9319
Bitopertina [Spanish] [INN]
Bitopertine [French] [INN]
Bitopertinum [Latin] [INN]
Methanone, [4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl][5-(methylsulfonyl)-2-[(1S)-2,2,2-trifluoro-1-methylethoxy]phenyl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RO4917838 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Solid Novochemy [NC-41596]
    • Safety:

      20/21/22 Novochemy [NC-41596]
      20/21/36/37/39 Novochemy [NC-41596]
      GHS07; GHS09 Novochemy [NC-41596]
      H332; H403 Novochemy [NC-41596]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-41596]
      Warning Novochemy [NC-41596]
      Xn Novochemy [NC-41596]
    • Bio Activity:

      GlyT1 MedChem Express HY-10809
      Membrane Transporter/Ion Channel MedChem Express HY-10809
      Membrane Transporter/Ion Channel; Neuronal Signaling; MedChem Express HY-10809
      RG1678 (Bitopertin) is a potent and noncompetitive glycine reuptake inhibitor (GlyT1). MedChem Express HY-10809, http://www.medchemexpress.com/Bitopertin-R-enantiomer.html
      RG1678 (Bitopertin) is a potent and noncompetitive glycine reuptake inhibitor (GlyT1). ;IC50 value:;Target: GlyT1;In vitro, RG1678 noncompetitively inhibited [3H]glycine uptake in cells stably expressing hGlyT1b and mGlyT1b, with IC50 values of 25 ? 2 nM and 22 ? 5 nM, respectively (n = 6) and competitively displaced [3H]ORG24598 binding with a Ki of 8.1 nM at human hGlyT1b in membranes from Chinese hamster ovary cells.Recent Phase II data shows that RG1678 is effective in reducing the negative symptoms when given in combination with second generation antipsychotics. RG1678 is currently in Phase III trials for the treatment of the negative symptoms of schizophrenia. MedChem Express HY-10809

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 635.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 337.9±31.5 °C
Index of Refraction: 1.511
Molar Refractivity: 112.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.29
ACD/KOC (pH 5.5): 1224.37
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.97
ACD/KOC (pH 7.4): 1238.50
Polar Surface Area: 88 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 376.3±3.0 cm3

Click to predict properties on the Chemicalize site





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